Document Detail

Detailed ab initio prediction of lysozyme-antibody complex with 1.6 A accuracy.
MedLine Citation:
PMID:  7656055     Owner:  NLM     Status:  MEDLINE    
The fundamental event in biological assembly is association of two biological macromolecules. Here we present a successful, accurate ab initio prediction of the binding of uncomplexed lysozyme to the HyHel5 antibody. The prediction combines pseudo Brownian Monte Carlo minimization with a biased-probability global side-chain placement procedure. It was effected in an all-atom representation, with ECEPP/2 potentials complemented with the surface energy, side-chain entropy and electrostatic polarization free energy. The near-native solution found was surprisingly close to the crystallographic structure (root-mean-square deviation of 1.57 A for all backbone atoms of lysozyme) and had a considerably lower energy (by 20 kcal mol-1) than any other solution.
M Totrov; R Abagyan
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Nature structural biology     Volume:  1     ISSN:  1072-8368     ISO Abbreviation:  Nat. Struct. Biol.     Publication Date:  1994 Apr 
Date Detail:
Created Date:  1995-10-05     Completed Date:  1995-10-05     Revised Date:  2003-11-14    
Medline Journal Info:
Nlm Unique ID:  9421566     Medline TA:  Nat Struct Biol     Country:  UNITED STATES    
Other Details:
Languages:  eng     Pagination:  259-63     Citation Subset:  IM    
European Molecular Biology Laboratory, Heidelberg, Germany.
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MeSH Terms
Antigen-Antibody Complex / chemistry*
Binding Sites
Models, Molecular
Monte Carlo Method
Muramidase / chemistry*,  immunology*
Protein Conformation
Reg. No./Substance:
0/Antigen-Antibody Complex; EC

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